REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1id2_1_A DATA FIRST_RESID 1 DATA SEQUENCE QDKITVTSEK PVAAADVPAD AVVVGIEKMK YLTPEVTIKA GETVYWVNGE DATA SEQUENCE VMPHNVAFKK GIVGEDAFRG EMMTKDQAYA ITFNEAGSYD YFCTPHPFMR DATA SEQUENCE GKVIVE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.979 176.000 -0.035 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.721 28.738 -0.028 0.000 1.108 2 D N 1.291 121.650 120.400 -0.068 0.000 2.181 2 D HA 0.289 4.928 4.640 -0.002 0.000 0.248 2 D C 0.188 176.411 176.300 -0.128 0.000 1.020 2 D CA -0.294 53.639 54.000 -0.111 0.000 0.891 2 D CB 1.601 42.294 40.800 -0.180 0.000 1.187 2 D HN -0.007 nan 8.370 nan 0.000 0.443 3 K N 0.462 120.784 120.400 -0.129 0.000 2.515 3 K HA 0.056 4.375 4.320 -0.002 0.000 0.196 3 K C 0.510 176.934 176.600 -0.293 0.000 1.038 3 K CA 0.615 56.825 56.287 -0.128 0.000 0.967 3 K CB -0.267 32.234 32.500 0.001 0.000 0.780 3 K HN 0.445 nan 8.250 nan 0.000 0.483 4 I N -4.820 115.507 120.570 -0.405 0.000 3.042 4 I HA 0.454 4.623 4.170 -0.002 0.000 0.310 4 I C -0.888 174.966 176.117 -0.439 0.000 1.117 4 I CA -0.903 60.046 61.300 -0.585 0.000 1.003 4 I CB 2.718 40.162 38.000 -0.928 0.000 1.228 4 I HN -0.366 nan 8.210 nan 0.000 0.443 5 T N 2.861 117.156 114.554 -0.432 0.000 2.841 5 T HA 0.460 4.809 4.350 -0.002 0.000 0.285 5 T C -0.523 173.972 174.700 -0.342 0.000 0.991 5 T CA -0.416 61.495 62.100 -0.314 0.000 0.966 5 T CB 1.823 70.559 68.868 -0.219 0.000 0.962 5 T HN 0.426 nan 8.240 nan 0.000 0.438 6 V N 4.881 124.623 119.914 -0.286 0.000 2.217 6 V HA 0.174 4.293 4.120 -0.002 0.000 0.264 6 V C 1.356 177.341 176.094 -0.181 0.000 1.107 6 V CA -0.387 61.758 62.300 -0.258 0.000 0.913 6 V CB -0.752 30.963 31.823 -0.179 0.000 1.153 6 V HN 1.193 nan 8.190 nan 0.000 0.469 7 T N 1.793 116.228 114.554 -0.199 0.000 1.694 7 T HA -0.363 3.985 4.350 -0.002 0.000 0.107 7 T C 0.876 175.496 174.700 -0.134 0.000 1.851 7 T CA 2.278 64.271 62.100 -0.177 0.000 0.800 7 T CB -0.550 68.162 68.868 -0.260 0.000 0.771 7 T HN 0.741 nan 8.240 nan 0.000 0.400 8 S N 0.531 116.128 115.700 -0.173 0.000 2.605 8 S HA 0.377 4.845 4.470 -0.002 0.000 0.308 8 S C 0.672 175.232 174.600 -0.067 0.000 1.113 8 S CA -0.249 57.896 58.200 -0.092 0.000 1.049 8 S CB 1.757 64.918 63.200 -0.064 0.000 1.001 8 S HN 0.525 nan 8.310 nan 0.000 0.480 9 E N 3.347 123.564 120.200 0.027 0.000 2.114 9 E HA -0.173 4.176 4.350 -0.002 0.000 0.199 9 E C 0.490 177.204 176.600 0.190 0.000 1.008 9 E CA 1.133 57.606 56.400 0.122 0.000 0.810 9 E CB 0.062 29.812 29.700 0.082 0.000 0.739 9 E HN 0.577 nan 8.360 nan 0.000 0.456 10 K N 1.207 121.679 120.400 0.119 0.000 2.218 10 K HA 0.165 4.484 4.320 -0.002 0.000 0.276 10 K C -2.546 174.169 176.600 0.191 0.000 1.022 10 K CA -2.074 54.293 56.287 0.133 0.000 0.946 10 K CB 0.990 33.535 32.500 0.076 0.000 1.000 10 K HN -0.182 nan 8.250 nan 0.000 0.468 11 P HA -0.105 nan 4.420 nan 0.000 0.265 11 P C -0.776 176.618 177.300 0.156 0.000 1.193 11 P CA -0.309 62.944 63.100 0.254 0.000 0.765 11 P CB 0.618 32.433 31.700 0.191 0.000 0.823 12 V N 0.362 120.372 119.914 0.159 0.000 3.096 12 V HA 0.837 4.955 4.120 -0.002 0.000 0.319 12 V C 0.061 176.225 176.094 0.117 0.000 1.082 12 V CA -1.344 61.028 62.300 0.120 0.000 1.022 12 V CB 1.110 33.004 31.823 0.119 0.000 1.103 12 V HN 0.585 nan 8.190 nan 0.000 0.455 13 A N 1.375 124.246 122.820 0.085 0.000 2.407 13 A HA 0.699 5.018 4.320 -0.002 0.000 0.248 13 A C 1.490 179.116 177.584 0.071 0.000 1.082 13 A CA 0.112 52.192 52.037 0.071 0.000 0.785 13 A CB 0.523 19.552 19.000 0.048 0.000 1.020 13 A HN 2.007 nan 8.150 nan 0.000 0.489 14 A N 1.863 124.723 122.820 0.066 0.000 2.019 14 A HA 0.149 4.468 4.320 -0.002 0.000 0.219 14 A C 2.193 179.786 177.584 0.014 0.000 1.164 14 A CA 2.043 54.111 52.037 0.052 0.000 0.644 14 A CB -0.817 18.215 19.000 0.054 0.000 0.805 14 A HN 1.716 nan 8.150 nan 0.000 0.449 15 A N -0.200 122.630 122.820 0.016 0.000 2.125 15 A HA -0.124 4.195 4.320 -0.002 0.000 0.219 15 A C 1.374 178.953 177.584 -0.008 0.000 1.156 15 A CA 1.644 53.682 52.037 0.002 0.000 0.671 15 A CB -0.343 18.662 19.000 0.009 0.000 0.794 15 A HN 0.441 nan 8.150 nan 0.000 0.459 16 D N -0.652 119.750 120.400 0.004 0.000 2.349 16 D HA 0.130 4.768 4.640 -0.002 0.000 0.215 16 D C 0.261 176.536 176.300 -0.041 0.000 1.016 16 D CA 0.166 54.167 54.000 0.001 0.000 0.870 16 D CB 0.071 40.893 40.800 0.037 0.000 0.917 16 D HN 0.176 nan 8.370 nan 0.000 0.524 17 V N 3.840 123.692 119.914 -0.103 0.000 2.572 17 V HA 0.136 4.255 4.120 -0.002 0.000 0.291 17 V C -1.657 174.268 176.094 -0.282 0.000 1.039 17 V CA -1.100 61.012 62.300 -0.313 0.000 1.055 17 V CB 0.764 32.384 31.823 -0.337 0.000 0.969 17 V HN 0.041 nan 8.190 nan 0.000 0.482 18 P HA 0.281 nan 4.420 nan 0.000 0.276 18 P C 0.424 177.618 177.300 -0.176 0.000 1.244 18 P CA -0.451 62.533 63.100 -0.193 0.000 0.801 18 P CB 1.328 32.946 31.700 -0.136 0.000 1.006 19 A N 1.929 124.685 122.820 -0.107 0.000 2.019 19 A HA -0.157 4.162 4.320 -0.002 0.000 0.219 19 A C 1.287 178.824 177.584 -0.078 0.000 1.164 19 A CA 1.731 53.717 52.037 -0.084 0.000 0.644 19 A CB -0.932 18.035 19.000 -0.055 0.000 0.805 19 A HN 0.660 nan 8.150 nan 0.000 0.449 20 D N -0.445 119.910 120.400 -0.075 0.000 2.342 20 D HA 0.399 5.038 4.640 -0.002 0.000 0.221 20 D C 0.562 176.829 176.300 -0.055 0.000 1.101 20 D CA 0.406 54.374 54.000 -0.053 0.000 0.837 20 D CB -0.547 40.233 40.800 -0.033 0.000 0.938 20 D HN 0.330 nan 8.370 nan 0.000 0.508 21 A N 0.680 123.440 122.820 -0.099 0.000 2.386 21 A HA 0.461 4.780 4.320 -0.002 0.000 0.248 21 A C 0.556 178.111 177.584 -0.049 0.000 1.082 21 A CA -0.495 51.491 52.037 -0.085 0.000 0.789 21 A CB 0.613 19.442 19.000 -0.287 0.000 1.025 21 A HN 0.354 nan 8.150 nan 0.000 0.490 22 V N 0.716 120.625 119.914 -0.007 0.000 2.432 22 V HA 0.582 4.701 4.120 -0.002 0.000 0.271 22 V C -0.187 175.869 176.094 -0.062 0.000 1.046 22 V CA -0.523 61.752 62.300 -0.042 0.000 0.945 22 V CB 0.367 32.156 31.823 -0.056 0.000 0.992 22 V HN 0.529 nan 8.190 nan 0.000 0.471 23 V N 5.283 125.147 119.914 -0.084 0.000 2.487 23 V HA 0.437 4.556 4.120 -0.002 0.000 0.298 23 V C -0.003 176.018 176.094 -0.123 0.000 1.028 23 V CA -0.560 61.687 62.300 -0.089 0.000 0.860 23 V CB 1.906 33.699 31.823 -0.049 0.000 0.991 23 V HN 0.773 nan 8.190 nan 0.000 0.427 24 V N 4.290 124.064 119.914 -0.235 0.000 2.350 24 V HA 0.600 4.718 4.120 -0.002 0.000 0.276 24 V C 0.900 177.037 176.094 0.072 0.000 1.028 24 V CA -0.222 61.996 62.300 -0.137 0.000 0.860 24 V CB 1.408 33.024 31.823 -0.346 0.000 0.990 24 V HN 0.969 nan 8.190 nan 0.000 0.453 25 G N 4.931 113.802 108.800 0.119 0.000 2.476 25 G HA2 0.644 4.603 3.960 -0.002 0.000 0.269 25 G HA3 0.644 4.603 3.960 -0.002 0.000 0.269 25 G C -0.636 174.389 174.900 0.208 0.000 1.195 25 G CA -0.463 44.728 45.100 0.153 0.000 0.843 25 G HN 0.651 nan 8.290 nan 0.000 0.545 26 I N 1.193 121.866 120.570 0.172 0.000 2.411 26 I HA 0.393 4.561 4.170 -0.002 0.000 0.284 26 I C -0.637 175.502 176.117 0.038 0.000 1.012 26 I CA -0.513 60.833 61.300 0.077 0.000 1.119 26 I CB 1.842 39.869 38.000 0.045 0.000 1.261 26 I HN 0.227 nan 8.210 nan 0.000 0.448 27 E N 5.743 125.943 120.200 0.000 0.000 2.356 27 E HA 0.325 4.673 4.350 -0.002 0.000 0.275 27 E C -0.904 175.696 176.600 0.000 0.000 0.904 27 E CA -0.801 55.613 56.400 0.024 0.000 0.757 27 E CB 2.317 32.040 29.700 0.038 0.000 1.232 27 E HN 0.337 nan 8.360 nan 0.000 0.442 28 K N 3.452 123.869 120.400 0.028 0.000 3.278 28 K HA -0.191 4.128 4.320 -0.002 0.000 0.270 28 K C 0.014 176.621 176.600 0.011 0.000 0.955 28 K CA 0.505 56.807 56.287 0.025 0.000 0.723 28 K CB -1.132 31.380 32.500 0.020 0.000 1.382 28 K HN 0.706 nan 8.250 nan 0.000 0.461 29 M N -2.996 116.604 119.600 -0.001 0.000 2.576 29 M HA -0.240 4.239 4.480 -0.002 0.000 0.200 29 M C -0.215 176.017 176.300 -0.113 0.000 0.487 29 M CA 1.616 56.896 55.300 -0.034 0.000 0.553 29 M CB -1.967 30.714 32.600 0.134 0.000 2.042 29 M HN 0.385 nan 8.290 nan 0.000 0.758 30 K N -0.752 119.533 120.400 -0.192 0.000 2.426 30 K HA 0.626 4.945 4.320 -0.002 0.000 0.251 30 K C -0.879 175.576 176.600 -0.241 0.000 0.941 30 K CA -0.668 55.526 56.287 -0.155 0.000 0.808 30 K CB 1.845 34.339 32.500 -0.011 0.000 1.265 30 K HN -0.095 nan 8.250 nan 0.000 0.432 31 Y N 2.317 122.645 120.300 0.046 0.000 2.359 31 Y HA 0.095 4.644 4.550 -0.002 0.000 0.334 31 Y C 1.261 177.228 175.900 0.111 0.000 1.058 31 Y CA -0.254 57.926 58.100 0.134 0.000 1.244 31 Y CB 0.503 39.115 38.460 0.252 0.000 1.187 31 Y HN 0.440 nan 8.280 nan 0.000 0.510 32 L N 1.653 123.026 121.223 0.249 0.000 2.418 32 L HA 0.031 4.370 4.340 -0.002 0.000 0.218 32 L C 0.191 177.144 176.870 0.139 0.000 1.125 32 L CA 0.855 55.784 54.840 0.149 0.000 0.835 32 L CB -0.085 42.038 42.059 0.106 0.000 0.953 32 L HN 0.593 nan 8.230 nan 0.000 0.454 33 T N 0.165 114.823 114.554 0.174 0.000 2.977 33 T HA 0.261 4.609 4.350 -0.002 0.000 0.346 33 T C -1.986 172.813 174.700 0.165 0.000 1.140 33 T CA -0.938 61.237 62.100 0.125 0.000 1.040 33 T CB 1.744 70.654 68.868 0.071 0.000 1.046 33 T HN -0.115 nan 8.240 nan 0.000 0.494 34 P HA 0.102 nan 4.420 nan 0.000 0.229 34 P C 0.149 177.501 177.300 0.086 0.000 1.160 34 P CA 0.557 63.734 63.100 0.129 0.000 0.777 34 P CB 0.550 32.310 31.700 0.099 0.000 0.814 35 E N -0.376 119.872 120.200 0.081 0.000 2.317 35 E HA 0.406 4.755 4.350 -0.002 0.000 0.270 35 E C -1.885 174.745 176.600 0.049 0.000 0.899 35 E CA -0.701 55.736 56.400 0.063 0.000 0.814 35 E CB 2.022 31.746 29.700 0.040 0.000 1.296 35 E HN -0.285 nan 8.360 nan 0.000 0.404 36 V N 3.446 123.386 119.914 0.044 0.000 2.680 36 V HA 0.717 4.836 4.120 -0.002 0.000 0.309 36 V C -0.971 175.110 176.094 -0.023 0.000 1.052 36 V CA -0.120 62.179 62.300 -0.002 0.000 0.908 36 V CB 2.039 33.837 31.823 -0.042 0.000 1.001 36 V HN 0.697 nan 8.190 nan 0.000 0.431 37 T N 7.186 121.723 114.554 -0.027 0.000 2.840 37 T HA 0.688 5.037 4.350 -0.002 0.000 0.287 37 T C -0.644 174.036 174.700 -0.034 0.000 0.991 37 T CA -0.397 61.685 62.100 -0.030 0.000 0.964 37 T CB 0.737 69.599 68.868 -0.010 0.000 0.954 37 T HN 0.900 nan 8.240 nan 0.000 0.438 38 I N 0.627 121.171 120.570 -0.043 0.000 3.294 38 I HA 0.760 4.929 4.170 -0.002 0.000 0.311 38 I C -0.786 175.326 176.117 -0.009 0.000 1.111 38 I CA -1.661 59.621 61.300 -0.029 0.000 0.976 38 I CB 1.953 39.929 38.000 -0.039 0.000 1.260 38 I HN 0.402 nan 8.210 nan 0.000 0.474 39 K N 1.472 121.874 120.400 0.003 0.000 2.118 39 K HA 0.692 5.011 4.320 -0.002 0.000 0.254 39 K C -0.323 176.293 176.600 0.028 0.000 0.961 39 K CA -0.674 55.622 56.287 0.015 0.000 0.876 39 K CB 1.773 34.280 32.500 0.012 0.000 1.077 39 K HN 0.750 nan 8.250 nan 0.000 0.440 40 A N 0.932 123.774 122.820 0.038 0.000 2.561 40 A HA 0.344 4.663 4.320 -0.002 0.000 0.234 40 A C 1.268 178.869 177.584 0.027 0.000 1.055 40 A CA 1.123 53.187 52.037 0.045 0.000 0.756 40 A CB -0.879 18.146 19.000 0.042 0.000 0.986 40 A HN 0.936 nan 8.150 nan 0.000 0.505 41 G N 1.088 109.901 108.800 0.021 0.000 2.241 41 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.244 41 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.244 41 G C 0.175 175.080 174.900 0.008 0.000 0.998 41 G CA 0.520 45.621 45.100 0.002 0.000 0.621 41 G HN 0.901 nan 8.290 nan 0.000 0.519 42 E N 0.914 121.132 120.200 0.029 0.000 2.373 42 E HA 0.489 4.838 4.350 -0.002 0.000 0.263 42 E C -0.186 176.444 176.600 0.050 0.000 1.073 42 E CA 0.293 56.713 56.400 0.033 0.000 0.894 42 E CB 0.672 30.389 29.700 0.029 0.000 1.008 42 E HN 0.173 nan 8.360 nan 0.000 0.420 43 T N 1.282 115.856 114.554 0.033 0.000 2.824 43 T HA 0.362 4.711 4.350 -0.002 0.000 0.280 43 T C -0.445 174.256 174.700 0.000 0.000 0.995 43 T CA -0.679 61.412 62.100 -0.016 0.000 1.009 43 T CB 1.200 70.014 68.868 -0.091 0.000 0.955 43 T HN 0.100 nan 8.240 nan 0.000 0.452 44 V N 3.394 123.273 119.914 -0.059 0.000 2.483 44 V HA 0.468 4.587 4.120 -0.002 0.000 0.295 44 V C -1.100 174.786 176.094 -0.347 0.000 1.035 44 V CA -0.907 61.259 62.300 -0.224 0.000 0.896 44 V CB 0.932 32.476 31.823 -0.466 0.000 0.986 44 V HN 0.768 nan 8.190 nan 0.000 0.447 45 Y N 2.102 122.203 120.300 -0.332 0.000 2.387 45 Y HA 0.517 5.066 4.550 -0.003 0.000 0.336 45 Y C -0.047 175.678 175.900 -0.292 0.000 1.067 45 Y CA -0.715 57.296 58.100 -0.149 0.000 1.114 45 Y CB 1.647 40.079 38.460 -0.046 0.000 1.208 45 Y HN 0.535 nan 8.280 nan 0.000 0.458 46 W N 2.855 124.292 121.300 0.229 0.000 2.573 46 W HA 0.651 5.309 4.660 -0.003 0.000 0.326 46 W C -1.404 175.240 176.519 0.208 0.000 1.049 46 W CA -0.900 56.557 57.345 0.188 0.000 1.220 46 W CB 2.055 31.604 29.460 0.149 0.000 1.373 46 W HN 0.098 nan 8.180 nan 0.000 0.507 47 V N 3.324 123.444 119.914 0.344 0.000 2.525 47 V HA 0.092 4.211 4.120 -0.002 0.000 0.299 47 V C -0.059 176.171 176.094 0.227 0.000 1.034 47 V CA -0.923 61.527 62.300 0.250 0.000 0.863 47 V CB 1.585 33.503 31.823 0.157 0.000 0.999 47 V HN 0.403 nan 8.190 nan 0.000 0.423 48 N N 3.470 122.298 118.700 0.213 0.000 2.430 48 N HA 0.303 5.042 4.740 -0.002 0.000 0.265 48 N C 1.040 176.636 175.510 0.144 0.000 1.100 48 N CA 0.461 53.629 53.050 0.196 0.000 0.961 48 N CB 1.873 40.482 38.487 0.204 0.000 1.075 48 N HN 0.769 nan 8.380 nan 0.000 0.478 49 G N 2.522 111.400 108.800 0.129 0.000 2.939 49 G HA2 -0.004 3.955 3.960 -0.002 0.000 0.210 49 G HA3 -0.004 3.955 3.960 -0.002 0.000 0.210 49 G C 0.131 175.081 174.900 0.084 0.000 1.160 49 G CA 0.035 45.191 45.100 0.093 0.000 0.770 49 G HN 0.736 nan 8.290 nan 0.000 0.543 50 E N -0.737 119.525 120.200 0.104 0.000 2.339 50 E HA 0.429 4.778 4.350 -0.002 0.000 0.262 50 E C 1.029 177.658 176.600 0.048 0.000 0.934 50 E CA -0.610 55.836 56.400 0.077 0.000 0.802 50 E CB 1.638 31.394 29.700 0.093 0.000 1.275 50 E HN 0.020 nan 8.360 nan 0.000 0.427 51 V N -2.020 117.906 119.914 0.020 0.000 2.809 51 V HA -0.011 4.108 4.120 -0.002 0.000 0.256 51 V C 1.114 177.179 176.094 -0.048 0.000 1.080 51 V CA 0.628 62.925 62.300 -0.005 0.000 1.102 51 V CB -0.737 31.085 31.823 -0.002 0.000 0.705 51 V HN 0.684 nan 8.190 nan 0.000 0.475 52 M N 2.666 122.215 119.600 -0.085 0.000 2.269 52 M HA 0.350 4.829 4.480 -0.002 0.000 0.350 52 M C -2.624 173.447 176.300 -0.382 0.000 1.429 52 M CA -1.827 53.345 55.300 -0.213 0.000 1.063 52 M CB 0.237 32.674 32.600 -0.272 0.000 1.841 52 M HN 0.038 nan 8.290 nan 0.000 0.455 53 P HA 0.272 nan 4.420 nan 0.000 0.278 53 P C -1.457 175.628 177.300 -0.358 0.000 1.238 53 P CA -0.001 62.959 63.100 -0.233 0.000 0.794 53 P CB 0.757 32.386 31.700 -0.117 0.000 0.955 54 H N 1.480 120.549 119.070 -0.002 0.000 2.894 54 H HA 0.371 4.926 4.556 -0.002 0.000 0.367 54 H C -0.122 175.139 175.328 -0.112 0.000 1.144 54 H CA -0.430 55.599 56.048 -0.031 0.000 1.180 54 H CB 2.184 31.938 29.762 -0.013 0.000 1.758 54 H HN 0.493 nan 8.280 nan 0.000 0.541 55 N N 0.503 119.169 118.700 -0.057 0.000 2.966 55 N HA 0.383 5.121 4.740 -0.002 0.000 0.314 55 N C -1.301 174.006 175.510 -0.338 0.000 1.397 55 N CA -0.719 52.174 53.050 -0.262 0.000 0.776 55 N CB 1.293 39.572 38.487 -0.346 0.000 1.576 55 N HN 0.199 nan 8.380 nan 0.000 0.592 56 V N -0.485 119.078 119.914 -0.585 0.000 2.444 56 V HA 0.820 4.939 4.120 -0.002 0.000 0.294 56 V C -0.424 175.267 176.094 -0.673 0.000 1.022 56 V CA -0.618 61.222 62.300 -0.767 0.000 0.850 56 V CB 0.470 31.544 31.823 -1.248 0.000 0.992 56 V HN 1.061 nan 8.190 nan 0.000 0.426 57 A N 4.798 127.110 122.820 -0.847 0.000 2.454 57 A HA 0.974 5.293 4.320 -0.002 0.000 0.302 57 A C -1.507 175.542 177.584 -0.892 0.000 1.079 57 A CA -0.437 51.110 52.037 -0.817 0.000 0.731 57 A CB 1.511 19.931 19.000 -0.966 0.000 1.299 57 A HN 0.592 nan 8.150 nan 0.000 0.413 58 F N 1.628 121.567 119.950 -0.017 0.000 2.529 58 F HA 0.431 4.957 4.527 -0.001 0.000 0.320 58 F C 0.751 176.765 175.800 0.357 0.000 1.118 58 F CA -0.744 57.411 58.000 0.258 0.000 0.915 58 F CB 1.958 41.127 39.000 0.282 0.000 1.161 58 F HN 0.412 nan 8.300 nan 0.000 0.445 59 K N 1.660 122.427 120.400 0.611 0.000 2.188 59 K HA 0.149 4.468 4.320 -0.002 0.000 0.246 59 K C 0.150 176.922 176.600 0.285 0.000 1.026 59 K CA -0.463 56.050 56.287 0.377 0.000 0.871 59 K CB 0.509 33.142 32.500 0.223 0.000 1.042 59 K HN 0.597 nan 8.250 nan 0.000 0.509 60 K N -0.068 120.444 120.400 0.187 0.000 2.436 60 K HA -0.012 4.307 4.320 -0.002 0.000 0.275 60 K C 0.782 177.460 176.600 0.131 0.000 0.999 60 K CA 1.210 57.583 56.287 0.143 0.000 0.980 60 K CB 0.185 32.743 32.500 0.096 0.000 0.919 60 K HN 0.853 nan 8.250 nan 0.000 0.484 61 G N 2.516 111.385 108.800 0.115 0.000 2.157 61 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.248 61 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.248 61 G C 0.589 175.548 174.900 0.098 0.000 0.979 61 G CA 0.022 45.175 45.100 0.088 0.000 0.650 61 G HN 0.510 nan 8.290 nan 0.000 0.529 62 I N 0.275 120.934 120.570 0.147 0.000 2.900 62 I HA 0.103 4.272 4.170 -0.002 0.000 0.251 62 I C 2.589 178.806 176.117 0.168 0.000 1.102 62 I CA 1.970 63.376 61.300 0.176 0.000 1.457 62 I CB -0.896 37.300 38.000 0.328 0.000 1.285 62 I HN 0.439 nan 8.210 nan 0.000 0.459 63 V N -1.675 118.271 119.914 0.054 0.000 3.578 63 V HA 0.711 4.830 4.120 -0.002 0.000 0.290 63 V C 0.645 176.704 176.094 -0.059 0.000 1.376 63 V CA 0.304 62.552 62.300 -0.087 0.000 1.083 63 V CB -0.293 31.201 31.823 -0.548 0.000 0.911 63 V HN 0.388 nan 8.190 nan 0.000 0.433 64 G N -0.254 108.557 108.800 0.019 0.000 2.428 64 G HA2 0.309 4.267 3.960 -0.002 0.000 0.304 64 G HA3 0.309 4.267 3.960 -0.002 0.000 0.304 64 G C -0.102 174.829 174.900 0.052 0.000 1.303 64 G CA 0.266 45.379 45.100 0.022 0.000 0.825 64 G HN -0.008 nan 8.290 nan 0.000 0.484 65 E N -0.657 119.570 120.200 0.045 0.000 2.107 65 E HA -0.032 4.317 4.350 -0.002 0.000 0.191 65 E C 0.062 176.702 176.600 0.066 0.000 0.982 65 E CA 0.717 57.147 56.400 0.050 0.000 0.809 65 E CB 0.059 29.781 29.700 0.037 0.000 0.756 65 E HN 0.432 nan 8.360 nan 0.000 0.459 66 D N -0.102 120.343 120.400 0.076 0.000 2.387 66 D HA 0.281 4.920 4.640 -0.002 0.000 0.251 66 D C -0.418 175.967 176.300 0.142 0.000 1.141 66 D CA -0.019 54.038 54.000 0.095 0.000 0.987 66 D CB 1.249 42.103 40.800 0.089 0.000 1.116 66 D HN 0.163 nan 8.370 nan 0.000 0.491 67 A N 0.428 123.336 122.820 0.147 0.000 2.351 67 A HA 0.411 4.730 4.320 -0.002 0.000 0.257 67 A C -0.883 176.835 177.584 0.224 0.000 1.087 67 A CA -0.208 51.948 52.037 0.199 0.000 0.798 67 A CB 0.148 19.242 19.000 0.156 0.000 1.033 67 A HN 0.468 nan 8.150 nan 0.000 0.488 68 F N 1.774 121.817 119.950 0.154 0.000 2.507 68 F HA 0.559 5.086 4.527 -0.001 0.000 0.328 68 F C 0.157 175.995 175.800 0.063 0.000 1.136 68 F CA -0.544 57.532 58.000 0.127 0.000 0.930 68 F CB 1.306 40.419 39.000 0.189 0.000 1.166 68 F HN 0.571 nan 8.300 nan 0.000 0.436 69 R N 4.489 124.510 120.500 -0.797 0.000 2.388 69 R HA 0.465 4.803 4.340 -0.002 0.000 0.314 69 R C -0.116 175.691 176.300 -0.821 0.000 0.959 69 R CA -0.584 55.146 56.100 -0.616 0.000 0.851 69 R CB 1.192 31.274 30.300 -0.364 0.000 1.168 69 R HN 0.921 nan 8.270 nan 0.000 0.472 70 G N 2.499 110.919 108.800 -0.634 0.000 2.606 70 G HA2 0.069 4.028 3.960 -0.002 0.000 0.252 70 G HA3 0.069 4.028 3.960 -0.002 0.000 0.252 70 G C -0.383 174.221 174.900 -0.494 0.000 1.206 70 G CA -0.437 44.342 45.100 -0.535 0.000 0.861 70 G HN 0.617 nan 8.290 nan 0.000 0.561 71 E N 0.239 120.200 120.200 -0.399 0.000 2.390 71 E HA 0.066 4.415 4.350 -0.002 0.000 0.261 71 E C 0.373 176.795 176.600 -0.296 0.000 1.076 71 E CA -0.341 55.911 56.400 -0.247 0.000 0.905 71 E CB 0.582 30.244 29.700 -0.064 0.000 0.984 71 E HN 0.187 nan 8.360 nan 0.000 0.427 72 M N 2.431 121.920 119.600 -0.185 0.000 2.238 72 M HA 0.114 4.592 4.480 -0.002 0.000 0.350 72 M C -0.076 176.177 176.300 -0.077 0.000 1.321 72 M CA 0.932 56.147 55.300 -0.142 0.000 1.097 72 M CB -0.176 32.357 32.600 -0.111 0.000 1.713 72 M HN 0.400 nan 8.290 nan 0.000 0.455 73 M N 2.457 122.031 119.600 -0.043 0.000 2.264 73 M HA 0.298 4.776 4.480 -0.002 0.000 0.352 73 M C 0.741 177.055 176.300 0.024 0.000 1.173 73 M CA -0.438 54.880 55.300 0.031 0.000 1.075 73 M CB 1.512 34.168 32.600 0.094 0.000 1.621 73 M HN 0.801 nan 8.290 nan 0.000 0.457 74 T N -0.822 113.750 114.554 0.030 0.000 2.888 74 T HA 0.385 4.733 4.350 -0.002 0.000 0.283 74 T C -0.010 174.720 174.700 0.050 0.000 1.013 74 T CA -1.126 60.986 62.100 0.021 0.000 0.938 74 T CB 0.759 69.633 68.868 0.012 0.000 1.298 74 T HN 0.650 nan 8.240 nan 0.000 0.580 75 K N 0.822 121.246 120.400 0.041 0.000 2.511 75 K HA -0.061 4.258 4.320 -0.002 0.000 0.280 75 K C -0.300 176.338 176.600 0.062 0.000 1.008 75 K CA 0.473 56.792 56.287 0.055 0.000 1.050 75 K CB -0.369 32.154 32.500 0.039 0.000 0.889 75 K HN 0.683 nan 8.250 nan 0.000 0.484 76 D N 2.406 122.852 120.400 0.076 0.000 2.792 76 D HA -0.214 4.425 4.640 -0.002 0.000 0.231 76 D C -0.550 175.802 176.300 0.087 0.000 1.160 76 D CA 1.138 55.184 54.000 0.078 0.000 0.697 76 D CB -0.547 40.287 40.800 0.057 0.000 1.070 76 D HN 0.645 nan 8.370 nan 0.000 0.426 77 Q N -0.584 119.279 119.800 0.105 0.000 2.221 77 Q HA 0.691 5.030 4.340 -0.002 0.000 0.242 77 Q C 0.098 176.205 176.000 0.179 0.000 0.940 77 Q CA -0.466 55.414 55.803 0.127 0.000 0.896 77 Q CB 1.811 30.619 28.738 0.117 0.000 1.226 77 Q HN 0.249 nan 8.270 nan 0.000 0.463 78 A N 1.182 124.133 122.820 0.218 0.000 2.430 78 A HA 0.740 5.059 4.320 -0.002 0.000 0.300 78 A C -2.017 175.806 177.584 0.398 0.000 1.124 78 A CA -0.443 51.777 52.037 0.305 0.000 0.766 78 A CB 1.370 20.537 19.000 0.279 0.000 1.328 78 A HN 0.695 nan 8.150 nan 0.000 0.424 79 Y N -0.386 120.089 120.300 0.291 0.000 2.479 79 Y HA 0.574 5.124 4.550 -0.001 0.000 0.338 79 Y C -0.390 175.626 175.900 0.193 0.000 1.055 79 Y CA -0.130 58.099 58.100 0.215 0.000 1.023 79 Y CB 1.839 40.404 38.460 0.174 0.000 1.287 79 Y HN 1.076 nan 8.280 nan 0.000 0.447 80 A N 6.466 129.030 122.820 -0.426 0.000 2.355 80 A HA 0.869 5.188 4.320 -0.002 0.000 0.317 80 A C -1.625 175.694 177.584 -0.442 0.000 1.094 80 A CA -0.665 51.024 52.037 -0.579 0.000 0.764 80 A CB 0.859 19.257 19.000 -1.002 0.000 1.230 80 A HN 0.661 nan 8.150 nan 0.000 0.448 81 I N 1.524 121.972 120.570 -0.204 0.000 2.534 81 I HA 0.299 4.468 4.170 -0.002 0.000 0.288 81 I C -0.434 175.489 176.117 -0.323 0.000 1.077 81 I CA -0.385 60.749 61.300 -0.276 0.000 1.051 81 I CB 2.658 40.555 38.000 -0.171 0.000 1.234 81 I HN 0.558 nan 8.210 nan 0.000 0.425 82 T N 5.829 120.139 114.554 -0.406 0.000 2.767 82 T HA 0.468 4.817 4.350 -0.002 0.000 0.288 82 T C -0.553 173.875 174.700 -0.452 0.000 0.963 82 T CA -0.099 61.825 62.100 -0.293 0.000 1.019 82 T CB 0.280 69.018 68.868 -0.217 0.000 0.923 82 T HN 0.121 nan 8.240 nan 0.000 0.468 83 F N 3.415 123.245 119.950 -0.201 0.000 2.361 83 F HA 0.375 4.901 4.527 -0.002 0.000 0.364 83 F C 1.482 177.170 175.800 -0.187 0.000 1.120 83 F CA -0.802 57.036 58.000 -0.270 0.000 1.102 83 F CB 0.984 39.806 39.000 -0.296 0.000 1.183 83 F HN 0.497 nan 8.300 nan 0.000 0.476 84 N N 1.703 120.354 118.700 -0.081 0.000 2.409 84 N HA -0.002 4.737 4.740 -0.002 0.000 0.174 84 N C -0.031 175.486 175.510 0.012 0.000 1.037 84 N CA 0.538 53.563 53.050 -0.043 0.000 0.898 84 N CB 0.351 38.789 38.487 -0.081 0.000 1.010 84 N HN 0.605 nan 8.380 nan 0.000 0.445 85 E N 0.397 120.624 120.200 0.045 0.000 2.195 85 E HA 0.526 4.874 4.350 -0.002 0.000 0.271 85 E C -0.705 176.019 176.600 0.206 0.000 0.923 85 E CA -0.686 55.781 56.400 0.111 0.000 0.790 85 E CB 2.345 32.121 29.700 0.128 0.000 1.155 85 E HN 0.096 nan 8.360 nan 0.000 0.402 86 A N 2.081 124.992 122.820 0.152 0.000 2.561 86 A HA 0.479 4.798 4.320 -0.002 0.000 0.234 86 A C 0.572 178.263 177.584 0.178 0.000 1.055 86 A CA 1.089 53.216 52.037 0.150 0.000 0.756 86 A CB 0.041 19.088 19.000 0.077 0.000 0.986 86 A HN 0.739 nan 8.150 nan 0.000 0.505 87 G N -0.039 108.847 108.800 0.144 0.000 2.356 87 G HA2 0.452 4.410 3.960 -0.002 0.000 0.288 87 G HA3 0.452 4.410 3.960 -0.002 0.000 0.288 87 G C -0.885 173.908 174.900 -0.177 0.000 1.302 87 G CA -0.131 44.926 45.100 -0.071 0.000 0.887 87 G HN 1.218 nan 8.290 nan 0.000 0.521 88 S N -0.228 115.219 115.700 -0.422 0.000 2.552 88 S HA 0.697 5.166 4.470 -0.002 0.000 0.314 88 S C -1.555 172.773 174.600 -0.452 0.000 1.099 88 S CA -0.319 57.714 58.200 -0.278 0.000 1.070 88 S CB 0.987 64.114 63.200 -0.121 0.000 0.998 88 S HN 0.484 nan 8.310 nan 0.000 0.474 89 Y N 1.228 121.601 120.300 0.121 0.000 2.326 89 Y HA 0.334 4.883 4.550 -0.002 0.000 0.331 89 Y C 0.083 176.215 175.900 0.387 0.000 0.962 89 Y CA -1.040 57.229 58.100 0.282 0.000 1.167 89 Y CB 0.967 39.635 38.460 0.346 0.000 1.148 89 Y HN 0.500 nan 8.280 nan 0.000 0.463 90 D N 3.488 124.148 120.400 0.433 0.000 2.256 90 D HA 0.204 4.843 4.640 -0.002 0.000 0.250 90 D C -0.609 175.896 176.300 0.342 0.000 1.093 90 D CA 0.056 54.218 54.000 0.270 0.000 0.882 90 D CB 1.551 42.449 40.800 0.163 0.000 1.185 90 D HN 0.579 nan 8.370 nan 0.000 0.437 91 Y N -0.418 119.880 120.300 -0.004 0.000 2.634 91 Y HA 0.726 5.274 4.550 -0.002 0.000 0.340 91 Y C -0.877 174.952 175.900 -0.119 0.000 1.058 91 Y CA -1.415 56.451 58.100 -0.390 0.000 1.081 91 Y CB 1.193 39.057 38.460 -0.992 0.000 1.295 91 Y HN 0.328 nan 8.280 nan 0.000 0.487 92 F N -1.401 118.463 119.950 -0.144 0.000 2.745 92 F HA 0.672 5.197 4.527 -0.002 0.000 0.316 92 F C -1.510 174.303 175.800 0.022 0.000 1.155 92 F CA -2.130 55.842 58.000 -0.047 0.000 0.937 92 F CB 0.854 39.810 39.000 -0.073 0.000 1.361 92 F HN 0.845 nan 8.300 nan 0.000 0.472 93 C N 1.803 121.131 119.300 0.045 0.000 2.273 93 C HA 0.487 4.946 4.460 -0.002 0.000 0.328 93 C C 1.482 176.426 174.990 -0.076 0.000 1.275 93 C CA 0.366 59.335 59.018 -0.082 0.000 1.704 93 C CB 0.174 27.908 27.740 -0.010 0.000 2.326 93 C HN 0.965 nan 8.230 nan 0.000 0.517 94 T N 5.739 120.174 114.554 -0.198 0.000 2.665 94 T HA -0.084 4.265 4.350 -0.002 0.000 0.268 94 T C -0.673 173.981 174.700 -0.077 0.000 1.035 94 T CA 2.307 64.373 62.100 -0.057 0.000 1.151 94 T CB -0.711 68.068 68.868 -0.149 0.000 0.862 94 T HN 0.809 nan 8.240 nan 0.000 0.438 95 P HA 0.046 nan 4.420 nan 0.000 0.245 95 P C -0.454 176.608 177.300 -0.396 0.000 1.206 95 P CA 0.885 63.755 63.100 -0.383 0.000 0.781 95 P CB -0.077 31.294 31.700 -0.548 0.000 0.994 96 H N -0.106 118.901 119.070 -0.105 0.000 2.379 96 H HA 0.279 4.834 4.556 -0.002 0.000 0.229 96 H C -2.079 172.887 175.328 -0.603 0.000 1.423 96 H CA -1.855 53.923 56.048 -0.451 0.000 1.375 96 H CB 0.814 30.209 29.762 -0.610 0.000 1.592 96 H HN 0.028 nan 8.280 nan 0.000 0.507 97 P HA -0.143 nan 4.420 nan 0.000 0.234 97 P C 0.967 178.267 177.300 0.000 0.000 1.167 97 P CA 0.626 63.737 63.100 0.019 0.000 0.763 97 P CB -0.249 31.452 31.700 0.001 0.000 0.835 98 F N -2.513 117.504 119.950 0.112 0.000 2.558 98 F HA 0.189 4.715 4.527 -0.002 0.000 0.298 98 F C 0.986 176.838 175.800 0.086 0.000 1.119 98 F CA -0.194 57.850 58.000 0.073 0.000 1.451 98 F CB -1.452 37.578 39.000 0.051 0.000 1.091 98 F HN -0.266 nan 8.300 nan 0.000 0.563 99 M N 2.346 121.732 119.600 -0.356 0.000 2.194 99 M HA 0.343 4.821 4.480 -0.002 0.000 0.347 99 M C -0.477 175.922 176.300 0.165 0.000 1.439 99 M CA 0.729 55.955 55.300 -0.123 0.000 1.131 99 M CB 0.743 33.111 32.600 -0.387 0.000 1.733 99 M HN 0.122 nan 8.290 nan 0.000 0.467 100 R N 1.410 122.041 120.500 0.218 0.000 2.774 100 R HA 0.880 5.219 4.340 -0.002 0.000 0.272 100 R C -0.453 175.760 176.300 -0.145 0.000 1.000 100 R CA -0.912 55.210 56.100 0.037 0.000 0.906 100 R CB 2.449 32.757 30.300 0.013 0.000 1.227 100 R HN 0.833 nan 8.270 nan 0.000 0.468 101 G N 0.508 108.835 108.800 -0.787 0.000 2.663 101 G HA2 0.570 4.529 3.960 -0.002 0.000 0.299 101 G HA3 0.570 4.529 3.960 -0.002 0.000 0.299 101 G C -1.840 172.649 174.900 -0.684 0.000 1.372 101 G CA -0.812 43.851 45.100 -0.728 0.000 0.781 101 G HN 0.529 nan 8.290 nan 0.000 0.491 102 K N -1.571 118.741 120.400 -0.146 0.000 2.527 102 K HA 0.725 5.044 4.320 -0.002 0.000 0.260 102 K C -1.725 175.028 176.600 0.254 0.000 0.937 102 K CA -0.838 55.519 56.287 0.116 0.000 0.826 102 K CB 2.339 34.873 32.500 0.056 0.000 1.359 102 K HN 0.457 nan 8.250 nan 0.000 0.434 103 V N 3.488 123.566 119.914 0.273 0.000 2.384 103 V HA 0.442 4.561 4.120 -0.002 0.000 0.287 103 V C -0.494 175.630 176.094 0.051 0.000 1.020 103 V CA -0.727 61.601 62.300 0.046 0.000 0.850 103 V CB 1.093 32.713 31.823 -0.338 0.000 0.987 103 V HN 0.680 nan 8.190 nan 0.000 0.436 104 I N 5.323 125.897 120.570 0.006 0.000 2.312 104 I HA 0.399 4.568 4.170 -0.002 0.000 0.290 104 I C -0.329 175.791 176.117 0.006 0.000 1.008 104 I CA -0.421 60.895 61.300 0.026 0.000 1.226 104 I CB 1.553 39.561 38.000 0.013 0.000 1.371 104 I HN 0.302 nan 8.210 nan 0.000 0.468 105 V N 6.784 126.744 119.914 0.076 0.000 2.435 105 V HA 0.477 4.596 4.120 -0.002 0.000 0.290 105 V C 0.015 176.155 176.094 0.076 0.000 1.030 105 V CA -0.491 61.851 62.300 0.069 0.000 0.881 105 V CB 1.321 33.229 31.823 0.142 0.000 0.983 105 V HN 0.854 nan 8.190 nan 0.000 0.445 106 E N 0.000 120.227 120.200 0.044 0.000 2.725 106 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 106 E CA 0.000 56.422 56.400 0.037 0.000 0.976 106 E CB 0.000 29.713 29.700 0.022 0.000 0.812 106 E HN 0.000 nan 8.360 nan 0.000 0.440